2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile

C14H15BrN4 — CID 66131811

IUPAC2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile
SMILESCCCn1cncc1C(C#N)Nc1cccc(Br)c1
InChIInChI=1S/C14H15BrN4/c1-2-6-19-10-17-9-14(19)13(8-16)18-12-5-3-4-11(15)7-12/h3-5,7,9-10,13,18H,2,6H2,1H3
InChIKeyKPEIKPOLKQHZHF-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.73
Rot. Bonds5

About 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile

2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile (PubChem CID 66131811) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile
PubChem CID66131811
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC Name2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile
SMILESCCCn1cncc1C(C#N)Nc1cccc(Br)c1
InChIInChI=1S/C14H15BrN4/c1-2-6-19-10-17-9-14(19)13(8-16)18-12-5-3-4-11(15)7-12/h3-5,7,9-10,13,18H,2,6H2,1H3
InChIKeyKPEIKPOLKQHZHF-UHFFFAOYSA-N
XLogP3.73
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromophenyl)-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 66129614
methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate
CID 66132215
2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile
CID 66142443
2-(4-methoxyanilino)-2-(3-propylimidazol-4-yl)acetonitrile
CID 66131417
2-(3-bromoanilino)-2-(3-ethylimidazol-4-yl)acetic acid
CID 66135751
2-(3-bromoanilino)-2-phenylacetonitrile
CID 54887440
2-(3-bromoanilino)-2-pyridin-3-ylacetonitrile
CID 54887346
2-bromo-2-(3-propylimidazol-4-yl)acetonitrile
CID 83085488
2-amino-2-(3-propylimidazol-4-yl)acetonitrile
CID 66130812
2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile
CID 66163813
2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile
CID 115524433
2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile
CID 66268205

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile?
The IUPAC name of 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile (CID 66131811) is 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile?
The canonical SMILES for 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile is CCCn1cncc1C(C#N)Nc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile?
The InChIKey is KPEIKPOLKQHZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c1-2-6-19-10-17-9-14(19)13(8-16)18-12-5-3-4-11(15)7-12/h3-5,7,9-10,13,18H,2,6H2,1H3.
What are the key properties of 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile?
2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile has a molecular weight of 319.21 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 66131811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).